Alternatives and similar repositories for SolProp_ML

Users that are interested in SolProp_ML are comparing it to the libraries listed below

• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• jeffrichardchemistry / pySiRC
  Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
  ☆13Updated 4 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆43Updated last year
• cimm-kzn / CIMtools
  ☆15Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• dkoes / MD2NMR
  NMR Chemical Shifts from Molecular Dynamics Simulation
  ☆14Updated 4 years ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆44Updated 7 years ago
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆39Updated last week
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆82Updated 2 months ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 4 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• ifyoungnet / ChemDes
  An integrated web-based platform for molecular descriptor and fingerprint computation
  ☆13Updated 9 years ago
• NatLabRockies / polyID
  ☆16Updated 3 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆11Updated 2 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆44Updated 4 months ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 5 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆33Updated 11 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆32Updated last year
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 5 months ago
• edbeard / pyosra
  Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver
  ☆10Updated 5 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• MaginnGroup / SP_ML_CC
  GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
  ☆12Updated last year
• coleygroup / QM-augmented_GNN
  ☆21Updated 3 years ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 4 months ago